[Wien] Changes in OPTIC

[Robertson Burgess]

Thanks Peter, I'll get the attached files compiled and I'll let you know
how it goes.
Bob

>>> Peter Blaha <pblaha at theochem.tuwien.ac.at> 04/26/07 2:46 PM >>>
Unfortunately, there was an error introduced in WIEN2k_06.3 for the 
intraband contribution.
Resulting plasma frequencies are wrong.

Please update the attached subroutines in SRC_joint.

Regards

> Dear Wien Users,
> 
> I'm using Wien to model plasmon energies in slabs of Aluminium of
vaying
> thickness, comparing the eloss for the dielectric function both
parallel
> to the slab surface and perpendicular. I converged the SCF cycles and
> ran OPTIC, JOINT and KRAM using Wien2k 7.0 but the energies I observed
> were not what I expected, nor were they what I observed in a
preliminary
> calculation using an older version of Wien. Since the Altix cluster I
> was using also had Wien2k 5.4 installed, using the converged files
from
> 7.0, I ran lapw1, lapw2 -fermi, OPTIC, JOINT and KRAM using Wien2k
5.4.
> The energies I observed in this case were substantially different to
> those observed using Wien2k 7.0.
> I realise one source of this could be using 7.0 for the SCF cycle,
then
> 5.4 for much of the optic calculations.
> Does anyone know what changed in OPTIC to make the plasmon energies so
> different, and why the changes occured? Any help would be greatly
> appreciated.
> 
> Thanks in advance,
> Bob Burgess,
> University of Newcastle
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW:
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